GENERAL INFO

Title: /Bulk-reactions O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500999
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: O2
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )
Calculation type: Geometry optimization
Method:
Calculation type: Single point
Method: DFT ( B3LYP )
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 O2 1.204530

Total SCF energy

Value Units
Total Energy -150.32989261785372 Eh
Nuclear Repulsion 28.20617819271419 Eh
Electronic Energy -178.53606819508536 Eh
One Electron Energy -262.19317048987818 Eh
Two Electron Energy 83.65710229479282 Eh
Potential Energy -300.20464238242823 Eh
Kinetic Energy 149.87474976457455 Eh
Virial Ratio 2.00303682143920

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000000 -0.000000000
y 0.000000000 0.000000000 0.000000000
z 0.000000000 -0.000000013 -0.000000013
μ [Debye] 0.000000034

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -150.32989262 Eh
Dispersion correction -0.00045552 Eh
Final Single Point Energy -150.33036937 Eh
Nuclear Repulsion 28.20617819 Eh
Zero point vibrational energy 0.00372513 Eh
<S^2> 2.009 (expected value: 2)
Total enthalpy -150.32333679 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00000314 Eh
Rotational entropy 0.00497339 Eh
Translational entropy 0.01725741 Eh
Final entropy 0.02327123 Eh
Final Gibbs free energy -150.34660802 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 O2 1.204530

Solvation input

CPCM Dielectric -0.00068411023297Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200

Total SCF energy

Value Units
Total Energy -150.33057050464848 Eh
Nuclear Repulsion 28.11666108874910 Eh
Electronic Energy -178.44654414116928 Eh
One Electron Energy -262.00603902311298 Eh
Two Electron Energy 83.55949488194368 Eh
Potential Energy -300.18421680338145 Eh
Kinetic Energy 149.85364629873297 Eh
Virial Ratio 2.00318259994131

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.000000000 0.000000000
y 0.000000000 -0.000000000 -0.000000000
z 0.000000000 -0.000000188 -0.000000188
μ [Debye] 0.000000478

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -150.3305705 Eh
Dispersion correction -0.00045552 Eh
Final Single Point Energy -150.33102603 Eh
CPCM Dielectric -0.00068411 Eh
Nuclear Repulsion 28.11666109 Eh
<S^2> 2.009 (expected value: 2)

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